2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 394290
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C21H28N4O2/c22-19(27)16-11-14-3-1-4-17(14)23-20(16)24-10-2-8-21(12-24)9-7-18(26)25(13-21)15-5-6-15/h11,15H,1-10,12-13H2,(H2,22,27)
• InChIKey: AFVMKRZMRDWNNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.060959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0863695
• LogD (pH = 7.4): 1.6792771
• Log P: 1.6963319
• 摩尔折射率: 104.3983 cm^3
• 极化性: 39.18295 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.32
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3